Information card for entry 4070154

Structure parameters

• Formula: C30 H27 Er N4 O2
• Calculated formula: C30 H27 Er N4 O2
• SMILES: [Er]123456789%10([O]=C(N(C(=O)N2c2[n]1ccc(c2)C)c1ccccc1)Nc1ccccc1)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Lanthanide-Induced Diinsertion of Isocyanates into the N−H Bond: Synthesis, Structure, and Reactivity of Organolanthanides Containing Diureido Ligands
• Authors of publication: Sun, Yan; Zhang, Zhengxing; Wang, Xu; Li, Xiaoqing; Weng, Linhong; Zhou, Xigeng
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6320
• a: 9.474 ± 0.003 Å
• b: 12.672 ± 0.004 Å
• c: 12.683 ± 0.004 Å
• α: 114.294 ± 0.004°
• β: 100.798 ± 0.004°
• γ: 98.797 ± 0.004°
• Cell volume: 1317.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No